VPO4
VPO4 is a stable, semiconducting transition-metal phosphate used as a model material in solid-state research.
About VPO4
VPO4 is a transition-metal phosphate that exists as a thermodynamically stable phase on the convex hull. As a semiconducting material, it represents a significant subject of study within inorganic chemistry, characterized by a robust structural framework that supports diverse atomic configurations.
Its importance lies in its chemical flexibility and the stability of its lattice, which makes it a compelling candidate for electrochemical applications. With numerous reported structures across databases, it serves as a foundational material for understanding redox-active phosphate frameworks in solid-state science.
Key Properties
Cross-validated computational properties for VPO4, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of VPO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for VPO4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.83 | 0.0000 | -8.416 | 3.76 |
| — | — | 1.80 | 0.0000 | -2.657 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -2.348 | — |
| Pnma (No. 62) | orthorhombic | 2.07 | 0.0060 | -8.410 | 3.68 |
| Pnma (No. 62) | orthorhombic | 0.05 | 0.0094 | -2.338 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0184 | -2.329 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0266 | -8.389 | 3.29 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0764 | -8.339 | 3.23 |
| — | — | 1.74 | 0.0999 | -2.557 | — |
| — | — | 0.00 | 0.1027 | -2.554 | — |
| — | — | 0.00 | 0.1122 | -2.545 | — |
| — | — | 2.60 | 0.1246 | -2.533 | — |
Applications
Where VPO4 is used.
Frequently Asked Questions
Common questions about VPO4, answered from cross-validated data.
What is VPO4?
VPO4 is a stable, semiconducting transition-metal phosphate used as a model material in solid-state research.
What is VPO4 used for?
What is the band gap of VPO4?
Is VPO4 a metal, semiconductor, or insulator?
Is VPO4 thermodynamically stable?
What is the crystal structure of VPO4?
What is the density of VPO4?
How many polymorphs of VPO4 are known?
What elements does VPO4 contain?
Where does the data for VPO4 come from?
How It Compares
Within the transition-metal phosphates class.
Within the broad class of transition-metal phosphates, VPO4 occupies a distinct position compared to well-known battery cathode materials like LiFePO4 or LiMnPO4. While its siblings are frequently utilized for their specific lithium-ion intercalation properties, VPO4 serves as a critical structural analog that helps researchers map the stability and electronic evolution of vanadium-based phosphate systems against iron or cobalt counterparts.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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